Information card for entry 2016099

Structure parameters

• Chemical name: rac-(Z)-2-(2-Thienylmethylene)-1-azabicyclo[2.2.2]octan-3-ol
• Formula: C12 H15 N O S
• Calculated formula: C12 H15 N O S
• SMILES: s1c(ccc1)/C=C/1N2CCC(C1O)CC2
• Title of publication: <i>rac</i>-(<i>Z</i>)-2-(2-Thienylmethylene)-1-azabicyclo[2.2.2]octan-3-ol
• Authors of publication: Sonar, Vijayakumar N.; M. Venkatraj; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o493 - o495
• a: 14.7933 ± 0.0003 Å
• b: 20.0349 ± 0.0004 Å
• c: 14.8243 ± 0.0003 Å
• α: 90°
• β: 90.282 ± 0.0007°
• γ: 90°
• Cell volume: 4393.61 ± 0.15 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes